2,4-dimethyl-4-(2,2,4-trimethylpentoxy)pentane-2-thiol

C15H32OS — CID 145142584

IUPAC2,4-dimethyl-4-(2,2,4-trimethylpentoxy)pentane-2-thiol
SMILESCC(C)CC(C)(C)COC(C)(C)CC(C)(C)S
InChIInChI=1S/C15H32OS/c1-12(2)9-13(3,4)11-16-14(5,6)10-15(7,8)17/h12,17H,9-11H2,1-8H3
InChIKeyQTQMLSLPRQDSOJ-UHFFFAOYSA-N
MW260.49 g/mol
LogP4.95
Rot. Bonds7

About 2,4-dimethyl-4-(2,2,4-trimethylpentoxy)pentane-2-thiol

2,4-dimethyl-4-(2,2,4-trimethylpentoxy)pentane-2-thiol (PubChem CID 145142584) has the molecular formula C15H32OS and a molecular weight of 260.49 g/mol. Its IUPAC name is 2,4-dimethyl-4-(2,2,4-trimethylpentoxy)pentane-2-thiol.

Molecular Properties

Compound Name2,4-dimethyl-4-(2,2,4-trimethylpentoxy)pentane-2-thiol
PubChem CID145142584
Molecular FormulaC15H32OS
Molecular Weight260.49 g/mol
Exact Mass260.22
IUPAC Name2,4-dimethyl-4-(2,2,4-trimethylpentoxy)pentane-2-thiol
SMILESCC(C)CC(C)(C)COC(C)(C)CC(C)(C)S
InChIInChI=1S/C15H32OS/c1-12(2)9-13(3,4)11-16-14(5,6)10-15(7,8)17/h12,17H,9-11H2,1-8H3
InChIKeyQTQMLSLPRQDSOJ-UHFFFAOYSA-N
XLogP4.95
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.49
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 2,4-dimethyl-4-(2,2,4-trimethylpentoxy)pentane-2-thiol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(2,4-dimethylpentan-2-yloxy)-2-methylpropane-2-thiol
CID 170705015
4-(2,4,4,6-tetramethylheptan-2-yloxy)butane-2-thiol
CID 156522374
2,2,4,4,6-pentamethylheptane-1-thiol
CID 175071288
1,1,1-trifluoro-2,4-dimethyl-2-(2,2,2-trifluoroethoxy)pentane
CID 159890028
3,3,5-trimethyl-1,1-bis[(2-methylpropan-2-yl)oxy]hexane
CID 174888059
3,3,5,5,7-pentamethyloctan-1-ol
CID 121365228
2,4,4,7,7,9-hexamethyldecan-2-amine
CID 123931422
N-ethylethanamine;2,2,4,4,6-pentamethylheptane
CID 177149060
3,3,5-trimethylhexylindigane
CID 174462219
1,1-bis(tert-butylperoxy)-3,3,5-trimethylhexane
CID 22735014
2,2,4-trimethylpentyl dodecanoate
CID 3018230
4-[[(E)-[2,4-dimethylpentan-2-yl(methyl)amino]diazenyl]-methylamino]-2,4-dimethylpentan-2-ol
CID 146437345

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-4-(2,2,4-trimethylpentoxy)pentane-2-thiol?
The IUPAC name of 2,4-dimethyl-4-(2,2,4-trimethylpentoxy)pentane-2-thiol (CID 145142584) is 2,4-dimethyl-4-(2,2,4-trimethylpentoxy)pentane-2-thiol.
What is the SMILES notation for 2,4-dimethyl-4-(2,2,4-trimethylpentoxy)pentane-2-thiol?
The canonical SMILES for 2,4-dimethyl-4-(2,2,4-trimethylpentoxy)pentane-2-thiol is CC(C)CC(C)(C)COC(C)(C)CC(C)(C)S.
What is the InChIKey of 2,4-dimethyl-4-(2,2,4-trimethylpentoxy)pentane-2-thiol?
The InChIKey is QTQMLSLPRQDSOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H32OS/c1-12(2)9-13(3,4)11-16-14(5,6)10-15(7,8)17/h12,17H,9-11H2,1-8H3.
What are the key properties of 2,4-dimethyl-4-(2,2,4-trimethylpentoxy)pentane-2-thiol?
2,4-dimethyl-4-(2,2,4-trimethylpentoxy)pentane-2-thiol has a molecular weight of 260.49 g/mol, XLogP of 4.95, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-4-(2,2,4-trimethylpentoxy)pentane-2-thiol is sourced from PubChem (CID 145142584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).